methyl 2-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-methylsulfonylamino]acetate

C22H27NO6S — CID 59941055

IUPACmethyl 2-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-methylsulfonylamino]acetate
SMILESCOC(=O)CN(C1CC(C)(C)Oc2ccc(OCc3ccccc3)cc21)S(C)(=O)=O
InChIInChI=1S/C22H27NO6S/c1-22(2)13-19(23(30(4,25)26)14-21(24)27-3)18-12-17(10-11-20(18)29-22)28-15-16-8-6-5-7-9-16/h5-12,19H,13-15H2,1-4H3
InChIKeyNOHLXXSBHARBLK-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.30
Rot. Bonds7

About methyl 2-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-methylsulfonylamino]acetate

methyl 2-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-methylsulfonylamino]acetate (PubChem CID 59941055) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is methyl 2-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-methylsulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-methylsulfonylamino]acetate
PubChem CID59941055
Molecular FormulaC22H27NO6S
Molecular Weight433.53 g/mol
Exact Mass433.16
IUPAC Namemethyl 2-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-methylsulfonylamino]acetate
SMILESCOC(=O)CN(C1CC(C)(C)Oc2ccc(OCc3ccccc3)cc21)S(C)(=O)=O
InChIInChI=1S/C22H27NO6S/c1-22(2)13-19(23(30(4,25)26)14-21(24)27-3)18-12-17(10-11-20(18)29-22)28-15-16-8-6-5-7-9-16/h5-12,19H,13-15H2,1-4H3
InChIKeyNOHLXXSBHARBLK-UHFFFAOYSA-N
XLogP3.30
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2,2-dimethyl-6-(pyridin-3-ylmethoxy)-3,4-dihydrochromen-4-yl]-N-(2-methoxyethyl)methanesulfonamide
CID 59941116
4-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-methylsulfonylamino]butanoic acid
CID 59941134
ethyl 2-[[4-[2-methoxyethyl(methylsulfonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]oxy]acetate
CID 59941058
N-[2,2-dimethyl-6-(pyridin-3-ylmethoxy)-3,4-dihydrochromen-4-yl]-N-propylethanesulfonamide
CID 59941052
N-(3-methoxy-2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-N-methylmethanesulfonamide
CID 19593330
2-[4-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]butanoyl-methylamino]acetic acid
CID 70100738
ethyl 2-[[5-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]-2-oxopentyl]amino]acetate
CID 139799639
N-(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-butylbutane-1-sulfonamide
CID 59941104
2-benzylsulfanyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132655804
methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-phenylmethoxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-phenylmethoxyanilino]acetate
CID 54313950
(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
CID 110145787
ethane;2-(2-methoxy-2-oxoethyl)-4-phenylmethoxybenzoic acid
CID 90976255

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-methylsulfonylamino]acetate?
The IUPAC name of methyl 2-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-methylsulfonylamino]acetate (CID 59941055) is methyl 2-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-methylsulfonylamino]acetate.
What is the SMILES notation for methyl 2-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-methylsulfonylamino]acetate?
The canonical SMILES for methyl 2-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-methylsulfonylamino]acetate is COC(=O)CN(C1CC(C)(C)Oc2ccc(OCc3ccccc3)cc21)S(C)(=O)=O.
What is the InChIKey of methyl 2-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-methylsulfonylamino]acetate?
The InChIKey is NOHLXXSBHARBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-22(2)13-19(23(30(4,25)26)14-21(24)27-3)18-12-17(10-11-20(18)29-22)28-15-16-8-6-5-7-9-16/h5-12,19H,13-15H2,1-4H3.
What are the key properties of methyl 2-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-methylsulfonylamino]acetate?
methyl 2-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-methylsulfonylamino]acetate has a molecular weight of 433.53 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-methylsulfonylamino]acetate is sourced from PubChem (CID 59941055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).